ISDA: 28IU

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	6.8	293	PEG 4000 14 % (w/v) ADA buffer 0.1 M Ammonium Acetate 0.1 M DMSO 5 % (v/v) NAD+ 1.4 mM Compound 2.5 mM

Unit Cell:

a: 91.657 Å b: 91.657 Å c: 185.386 Å α: 90° β: 90° γ: 90°

Symmetry:

Space Group: I 41 2 2

Crystal Properties:

Matthew's Coefficient: 3.38 Solvent Content: 63.56

Refinement Statistics

Diffraction ID	Structure Solution Method	Cross Validation Method	Resolution Limit (High)	Resolution Limit (Low)	Number of Reflections (Observed)	Number of Reflections (R-free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic
X-RAY DIFFRACTION	FOURIER SYNTHESIS	THROUGHOUT	2.547	82.16	13330	679	99.9	0.2029	0.2220	83.17

Data Collection

Overall

Resolution Limit (High)	Resolution Limit (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
2.547	82.163	100.0	0.0962	?	17.50	15.81	?	13335	?	?	?

Highest Resolution Shell

#	Resolution Limits (Low)	Resolution Limits (High)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	6.913	82.163	99.6	?	?	42.82	15.19	751

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		100 K			?

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	ALBA BEAMLINE XALOC	1.65004	ALBA	XALOC

Software